(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol

C13H18O2S — CID 155153377

IUPAC(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol
SMILESCS(C)(C)C#Cc1ccc([C@H](O)CO)cc1
InChIInChI=1S/C13H18O2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)13(15)10-14/h4-7,13-15H,10H2,1-3H3/t13-/m1/s1
InChIKeyVHFSOONXUCYNLA-CYBMUJFWSA-N
MW238.35 g/mol
LogP1.72
Rot. Bonds2

About (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol

(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol (PubChem CID 155153377) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol
PubChem CID155153377
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol
SMILESCS(C)(C)C#Cc1ccc([C@H](O)CO)cc1
InChIInChI=1S/C13H18O2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)13(15)10-14/h4-7,13-15H,10H2,1-3H3/t13-/m1/s1
InChIKeyVHFSOONXUCYNLA-CYBMUJFWSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol
CID 170054438
(2R)-2-[[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]methoxy]propan-1-ol
CID 138613353
1-[4-(1-hydroxyethyl)phenyl]ethane-1,2-diol
CID 117279181
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
CID 159320121
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
1-[4-(chloromethyl)phenyl]ethane-1,2-diol
CID 88977117
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
ethane;(1S)-1-[4-(2-trimethylsilylethynyl)phenyl]propan-1-ol;zinc
CID 145453132
4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
CID 160903866
1-[4-(1,2-dihydroxyethyl)phenyl]-2-(methylamino)ethanone
CID 117298432
4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one
CID 151681884

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol (CID 155153377) is (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol is CS(C)(C)C#Cc1ccc([C@H](O)CO)cc1.
What is the InChIKey of (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol?
The InChIKey is VHFSOONXUCYNLA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O2S/c1-16(2,3)9-8-11-4-6-12(7-5-11)13(15)10-14/h4-7,13-15H,10H2,1-3H3/t13-/m1/s1.
What are the key properties of (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol?
(1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol has a molecular weight of 238.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 155153377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).